S. R. Seyyedi Birjand, R. Sabbaghzadeh, Maliheh Azadparvar, H. A. Rahnamaye Aliabad
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引用次数: 0
摘要
采用全电位线性化增强平面波法以及分子对接和分子动力学方法研究了美托洛尔的生物物理特性。交换相关电势是通过 WIEN2k 软件包中实现的 Perdew-Burke-Ernzerhof 广义梯度近似法计算得出的。电子结果显示美托洛尔具有绝缘体性质,其 HOMO 和 LUMO 态之间的间接带隙为 3.74 eV。在状态密度谱图中,O、C 和 N 元素的 p 态证实了美托洛尔的稳定性。美托洛尔在 z 方向上表现出金属特性,而在 x 和 y 方向上则表现出介电特性。在 x、y 和 z 方向上的静态折射率分别为 1.49、1.53 和 1.63。研究发现,最大反射率出现在 z 方向的紫外线区域。计算得出的吸收光谱也证实了其他实验结果。分子对接结果表明,美托洛尔与 beta-2 肾上腺素能受体之间形成了氢键,分子动力学结果显示,人 beta-2 肾上腺素受体处于自由状态或与美托洛尔分子复合。通过分子对接计算出的元素结合能以及通过分子动力学计算出的美托洛尔的其他生物特性与在药典应用中获得的密度泛函理论(DFT)结果非常吻合。
Comparative bioengineering and optoelectronic properties of metoprolol by DFT, molecular docking, and molecular dynamic approaches
The biophysical properties of metoprolol are investigated by the full potential-linearized augmented plane wave method and molecular docking and molecular dynamic approaches. The exchange–correlation potentials are calculated by the Perdew–Burke–Ernzerhof generalized gradient approximation as implemented in the WIEN2k package. The electronic results show the insulator nature of metoprolol with the indirect bandgap of 3.74 eV between HOMO and LUMO states. In the density of state spectra, the p state of O, C, and N elements confirm the stability of metoprolol. Metoprolol exhibits a metallic behavior in the z direction, while it has a dielectric behavior in the x and y directions. The static refractive indices are obtained 1.49, 1.53, and 1.63 in the x, y, and z directions, respectively. It was found that the maximum reflectivity occurs at the ultraviolet region in the z-direction. The calculated absorption spectra also confirm the other’s experimental results. The obtained results of molecular docking indicate the formation of hydrogen bonds between metoprolol and the beta-2 adrenergic receptors, and molecular dynamics showed a human beta-2 adrenoceptor either in its free state or in complex with a metoprolol molecule. The calculated binding energies of elements by molecular docking and the other biological properties of metoprolol by molecular dynamic are in close agreement with obtained Density Functional Theory (DFT) results for Pharmacia applications.
期刊介绍:
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